1-chloro-3-fluoro-2-nitrobenzene

• ChemBase ID: 68216
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(c(cccc1F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: GOIUPLBHNRTTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-nitrobenzene
• Synonyms: 2-Chloro-6-fluoronitrobenzene

Database IDs

• CAS Number: 64182-61-2
• MDL Number: MFCD06658264
• PubChem SID: 162033948
• PubChem CID: 3017500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6599767
• LogD (pH = 7.4): 2.6599767
• Log P: 2.6599767
• Molar Refractivity: 37.3997 cm^3
• Polarizability: 14.005596 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%